tert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate

C27H29N3O2S — CID 76723092

IUPACtert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=S)NCc1cccc2ccccc12
InChIInChI=1S/C27H29N3O2S/c1-27(2,3)32-26(31)30-24(15-20-17-28-23-14-7-6-13-22(20)23)25(33)29-16-19-11-8-10-18-9-4-5-12-21(18)19/h4-14,17,24,28H,15-16H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyZPVXVILFPDWXAV-UHFFFAOYSA-N
MW459.62 g/mol
LogP5.87
Rot. Bonds6

About tert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate

tert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate (PubChem CID 76723092) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is tert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate
PubChem CID76723092
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Nametert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=S)NCc1cccc2ccccc12
InChIInChI=1S/C27H29N3O2S/c1-27(2,3)32-26(31)30-24(15-20-17-28-23-14-7-6-13-22(20)23)25(33)29-16-19-11-8-10-18-9-4-5-12-21(18)19/h4-14,17,24,28H,15-16H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyZPVXVILFPDWXAV-UHFFFAOYSA-N
XLogP5.87
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(naphthalene-1-carbonylamino)-1-oxopropan-2-yl]carbamate
CID 68870188
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
tert-butyl N-[(2S)-1-(2-benzylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131720940
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 25034079
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate (CID 76723092) is tert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=S)NCc1cccc2ccccc12.
What is the InChIKey of tert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate?
The InChIKey is ZPVXVILFPDWXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-27(2,3)32-26(31)30-24(15-20-17-28-23-14-7-6-13-22(20)23)25(33)29-16-19-11-8-10-18-9-4-5-12-21(18)19/h4-14,17,24,28H,15-16H2,1-3H3,(H,29,33)(H,30,31).
What are the key properties of tert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate?
tert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate has a molecular weight of 459.62 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate is sourced from PubChem (CID 76723092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).